EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	4FAV8MZ1BT
EPA CompTox	DTXSID60240460

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

4FAV8MZ1BT

EPA CompTox

DTXSID60240460


InChI Key	RJCHGSGXNBHMRH-PNOXNERVSA-L
Smiles	[Na+].[Na+].C[C@]12CC(O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O
InChI	InChI=1S/C21H28FO8P/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(26,17(25)11-30-31(27,28)29)19(14,2)10-16(24)21(15,18)22/h5,7,9,14-16,24,26H,3-4,6,8,10-11H2,1-2H3,(H2,27,28,29)/t14-,15+,16-,18+,19-,20+,21-/m1/s1

InChI Key

RJCHGSGXNBHMRH-PNOXNERVSA-L

Smiles

[Na+].[Na+].C[C@]12CC(O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O

InChI

InChI=1S/C21H28FO8P/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(26,17(25)11-30-31(27,28)29)19(14,2)10-16(24)21(15,18)22/h5,7,9,14-16,24,26H,3-4,6,8,10-11H2,1-2H3,(H2,27,28,29)/t14-,15+,16-,18+,19-,20+,21-/m1/s1

Property Name	Value
Molecular Formula	C21H28F1O8P1
Molecular Weight	458.15
AlogP	1.77
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	141.36
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H28F1O8P1

Molecular Weight

458.15

AlogP

1.77

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

141.36

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	94088-00-3
NORMAN SUSDAT
FDA SRS	4FAV8MZ1BT
PubChem	44148023
ChemSpider	21166660.0

Resources

Reference

CAS NUMBER

94088-00-3

NORMAN SUSDAT

FDA SRS

4FAV8MZ1BT

PubChem

44148023

ChemSpider

21166660.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DISODIUM ISOFLUPREDONE 21-PHOSPHATE

Structure

Physicochemical Descriptors

Cross References